Commits · 74efa95f8079bf66d527d73b9d2064b99fdcaa7d · tsoc / openmm

22 Jul, 2016 1 commit
- OpenCL implementation of parameter derivatives for CustomGBForce · 74efa95f
  peastman authored Jul 22, 2016
  
  74efa95f
13 Jul, 2016 2 commits
- Serialization of parameter derivatives · df07fbe9
  peastman authored Jul 13, 2016
  
  df07fbe9
- CPU implementation of parameter derivatives for CustomGBForce · ff8cac54
  peastman authored Jul 12, 2016
  
  ff8cac54
12 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomGBForce · aeaa6f2e
  peastman authored Jul 12, 2016
  
  aeaa6f2e
11 Jul, 2016 1 commit
- Use CompiledExpressionSet for reference CustomGBForce · 0b1f03db
  peastman authored Jul 11, 2016
  
  0b1f03db
08 Jul, 2016 1 commit
- Implemented parameter derivatives for CustomCompoundBondForce and CustomCentroidBondForce · f54a0079
  peastman authored Jul 08, 2016
  
  f54a0079
07 Jul, 2016 2 commits
- Implemented parameter derivatives in OpenCL platform · d0d8fe98
  peastman authored Jul 07, 2016
  
  d0d8fe98
- Implemented parameter derivatives in CPU platform · 77fe86e4
  peastman authored Jul 07, 2016
  
  77fe86e4
06 Jul, 2016 2 commits
- Continuing to implement derivatives with respect to parameters · 8e01339d
  peastman authored Jul 06, 2016
  
  8e01339d
- Beginnings of support for derivatives with respect to parameters · cd566c63
  peastman authored Jul 06, 2016
  
  cd566c63
05 Jul, 2016 12 commits
- Merge pull request #1534 from saurabhbelsare/master · 77b9b7ba
  peastman authored Jul 05, 2016
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Added functions to get per atom lab frame permanent dipoles and per atom total dipole moments for AMOEBA
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  77b9b7ba
- Merge pull request #1537 from peastman/travisosx · 339167f4
  peastman authored Jul 05, 2016
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Attempt to get travis working again on OS X
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  339167f4
- Removed the monopole contribution from the total dipole function, modified the tests accordingly. · 92d86ead
  Saurabh Belsare authored Jul 05, 2016
  
  92d86ead
- Merge pull request #1536 from peastman/filewarning · 3cc6a186
  peastman authored Jul 05, 2016
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Eliminated warnings about unclosed files
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  3cc6a186
- Attempt to get travis working again on OS X · 9e93f899
  peastman authored Jul 05, 2016
  
  9e93f899
- Merge pull request #1535 from peastman/exceptionbonds · c3d1e8a4
  peastman authored Jul 05, 2016
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Improved how AMOEBA identifies exceptions
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  c3d1e8a4
- Eliminated warnings about unclosed files · 258ef062
  peastman authored Jul 05, 2016
  
  258ef062
- Improved how AMOEBA identifies exceptions · 57ccd388
  peastman authored Jul 05, 2016
  
  57ccd388
- Made build.sh executable · a62b6bff
  Saurabh Belsare authored Jul 05, 2016
  
  a62b6bff
- Added the original build.sh from the original OpenMM repo again · 37127ea4
  Saurabh Belsare authored Jul 05, 2016
  
  37127ea4
- Merge branch 'master' of https://github.com/saurabhbelsare/openmm · 4e2505e8
  Saurabh Belsare authored Jul 05, 2016
  
  4e2505e8
- Added the original build.sh from the original OpenMM repo · a00d2ad7
  Saurabh Belsare authored Jul 05, 2016
  
  a00d2ad7
01 Jul, 2016 5 commits
- Had inadvertantly deleted more variables than were necessary, leading to errors. Fixed that. · feec33e6
  Saurabh Belsare authored Jul 01, 2016
  
  feec33e6
- Removed build.sh · 4a68a61c
  Saurabh Belsare authored Jun 30, 2016
  
  4a68a61c
- Added tests for getLabFramePermanentDipoles and getTotalDipoles · 882de410
  Saurabh Belsare authored Jun 30, 2016
  
  882de410
- Merged fork with latest original master · dca54ec7
  Saurabh Belsare authored Jun 30, 2016
  
  dca54ec7
- added build.sh · cace5edf
  Saurabh Belsare authored Jun 30, 2016
  
  cace5edf
30 Jun, 2016 3 commits
- Removed unnecessary functions and variables which were redundant/already commented out · 2af7f1b4
  Saurabh Belsare authored Jun 30, 2016
  
  2af7f1b4
- Merge pull request #1533 from peastman/amoeba · 01f9e415
  peastman authored Jun 30, 2016
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Made AMOEBA API more consistent
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  01f9e415
- Made AMOEBA API more consistent · 6e79e69e
  peastman authored Jun 30, 2016
  
  6e79e69e
29 Jun, 2016 6 commits
- Merge pull request #1530 from peastman/swigversion · e79abd3d
  peastman authored Jun 29, 2016
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Fixed code that checks SWIG version
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  e79abd3d
- Fixed code that checks SWIG version · 14b65c10
  peastman authored Jun 29, 2016
  
  14b65c10
- Merge pull request #1528 from peastman/matching · 54788ac1
  peastman authored Jun 29, 2016
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Further optimization to template matching
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  54788ac1
- Merge pull request #1526 from peastman/indexcheck · 040890d5
  peastman authored Jun 29, 2016
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Added check for illegal particle index
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  040890d5
- Further optimization to template matching · 4bd3fb5c
  peastman authored Jun 29, 2016
  
  4bd3fb5c
- Added check for illegal particle index · de44acd9
  peastman authored Jun 29, 2016
  
  de44acd9
28 Jun, 2016 2 commits
- Merge pull request #1524 from peastman/unitdocs · 4278a19d
  peastman authored Jun 28, 2016
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Added units classes to Python API docs
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  4278a19d
- Added units classes to Python API docs · 3b256326
  peastman authored Jun 28, 2016
  
  3b256326
27 Jun, 2016 2 commits
- Merge pull request #1522 from peastman/drude · c902f110
  peastman authored Jun 27, 2016
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Fixed energy error for Drude particle at same location as its parent atom
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  c902f110
- Fixed compilation error on Windows · 133bb74b
  Peter Eastman authored Jun 27, 2016
  
  133bb74b